consensus scoring optimization for protein ligand docking

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Consensus Scoring Tool Kit

Consensus Scoring Tool Kit

Consensus Scoring Tool Kit is a collection of python programs that facilitates automatic rescoring of ligand poses created with AutoDock Vina or Glide using multithreading, evaluation and plotting of the results with numerous statistical metrics, visualization of the docking poses along with the most important interactions with the receptor, and creation of custom scoring function using a limited amount of experimental data.Consensus Scoring Tool Kit currently implements three programs for rescoring: NNScore1, NNScore2 and DSX. NNScore1 consists of 24 networks (scoring functions), while NNscore2 consists of 20 networks plus the consensus scoringfrom all 20 networks. Finally, AutoDock Vina and DSX consist of a single robust scoring function each. Therefore with ConsScorTK.py you can get docking scores from 24+20+1+1=46 different scoring schemes.

The Consensus Scoring Tool Kit also implements an algorithm that finds the optimum linear combination of scoring functions (can be from any docking software) that maximizes a series of statistics selected by the user. The full details of the consensus scoring schemes will be described in a forthcoming publication. This website will be also regularly updated so stay tuned!